(1R,5R)-3-(pyrazin-2-yl)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 364125
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3sc(c4n[nH]cc4)cc3)C[C@H](C1)CC2
• Canonical SMILES: c1cnc(cn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N6S/c1-2-15-12-25(19-9-20-7-8-21-19)11-14(1)10-24(15)13-16-3-4-18(26-16)17-5-6-22-23-17/h3-9,14-15H,1-2,10-13H2,(H,22,23)/t14-,15-/m1/s1
• InChIKey: MLGHOAUZSODWOH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(pyrazin-2-yl)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(pyrazin-2-yl)-6-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2-pyrazinyl)-6-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.3812065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38589785
• LogD (pH = 7.4): 1.3238336
• Log P: 2.6289284
• 摩尔折射率: 104.096 cm^3
• 极化性: 40.494137 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.86
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4